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La3(Tm4Rh)2

Alexandria ALEX

Alex-ID: agm011413402 · Space group: C2/m (#12)

Basic Information

Formula
La3(Tm4Rh)2
Alex-ID
agm011413402
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.44
ų
Cell a
5.0858
Å
Cell b
7.9036
Å
Cell c
9.5603
Å
α angle
89.20
°
β angle
105.40
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Tm4Rh)2
La
3.00 · 23.1%
Tm
8.00 · 61.5%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.2700
eV/atom
Corrected total energy
-68.7677
eV
Raw total energy
-68.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.1336
Total magnetisation
-0.0092
μB

Additional Information

Prototype ID

A2B3C8_330_spg12

Decomposition

La7Tm Tm3Rh LaTm2

Computed at

2024-07-19 16:34:52.275250

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011413402).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011413402
data_agm011413402
_cell_length_a     5.08582
_cell_length_b     7.90361
_cell_length_c     9.56026
_cell_angle_alpha  89.19662
_cell_angle_beta   105.40495
_cell_angle_gamma  90.01942
_cell_volume       370.44211
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.53276 0.70225 0.06508 1.00000
  La3 La 0.46724 0.29775 0.93492 1.00000
  Tm1 Tm 0.10589 0.38857 0.21131 1.00000
  Tm2 Tm 0.89411 0.61143 0.78869 1.00000
  Tm3 Tm 0.18062 0.81447 0.36150 1.00000
  Tm4 Tm 0.81938 0.18553 0.63850 1.00000
  Tm5 Tm 0.29588 0.46488 0.59197 1.00000
  Tm6 Tm 0.35241 0.90752 0.70519 1.00000
  Tm7 Tm 0.64759 0.09248 0.29481 1.00000
  Tm8 Tm 0.70412 0.53512 0.40803 1.00000
  Rh1 Rh 0.77049 0.84698 0.54150 1.00000
  Rh2 Rh 0.22951 0.15302 0.45850 1.00000
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